USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 149 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : B 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 GLN :FLIP amide:sc= -0.22 F(o=-1.3,f=-0.22) USER MOD Single : B 17 GLN : amide:sc= -0.346 X(o=-0.35,f=0) USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 22 ASN :FLIP amide:sc= -5.5! C(o=-6.3!,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG B 7 2.823 -9.185 -1.096 1.00 0.61 N ATOM 81 CA ARG B 7 1.462 -8.801 -0.660 1.00 0.80 C ATOM 82 C ARG B 7 1.109 -7.444 -1.267 1.00 0.65 C ATOM 83 O ARG B 7 -0.026 -7.173 -1.600 1.00 0.56 O ATOM 84 CB ARG B 7 1.523 -8.729 0.867 1.00 1.16 C ATOM 85 CG ARG B 7 0.239 -8.086 1.411 1.00 1.10 C ATOM 86 CD ARG B 7 0.462 -7.652 2.858 1.00 0.92 C ATOM 87 NE ARG B 7 -0.476 -6.513 3.078 1.00 0.41 N ATOM 88 CZ ARG B 7 -1.757 -6.734 3.250 1.00 0.93 C ATOM 89 NH1 ARG B 7 -2.236 -7.952 3.230 1.00 1.61 N ATOM 90 NH2 ARG B 7 -2.566 -5.728 3.442 1.00 1.08 N ATOM 0 HA ARG B 7 0.698 -9.509 -0.981 1.00 0.80 H new ATOM 0 HB2 ARG B 7 1.643 -9.729 1.283 1.00 1.16 H new ATOM 0 HB3 ARG B 7 2.391 -8.148 1.178 1.00 1.16 H new ATOM 0 HG2 ARG B 7 -0.037 -7.226 0.800 1.00 1.10 H new ATOM 0 HG3 ARG B 7 -0.587 -8.795 1.356 1.00 1.10 H new ATOM 0 HD2 ARG B 7 0.257 -8.469 3.549 1.00 0.92 H new ATOM 0 HD3 ARG B 7 1.496 -7.347 3.022 1.00 0.92 H new ATOM 0 HE ARG B 7 -0.119 -5.558 3.095 1.00 0.41 H new ATOM 0 HH11 ARG B 7 -1.611 -8.744 3.079 1.00 1.61 H new ATOM 0 HH12 ARG B 7 -3.235 -8.110 3.365 1.00 1.61 H new ATOM 0 HH21 ARG B 7 -2.201 -4.776 3.458 1.00 1.08 H new ATOM 0 HH22 ARG B 7 -3.563 -5.894 3.576 1.00 1.08 H new ATOM 104 N ARG B 8 2.089 -6.597 -1.428 1.00 0.68 N ATOM 105 CA ARG B 8 1.836 -5.255 -2.030 1.00 0.67 C ATOM 106 C ARG B 8 1.165 -5.435 -3.377 1.00 0.48 C ATOM 107 O ARG B 8 0.226 -4.740 -3.712 1.00 0.50 O ATOM 108 CB ARG B 8 3.226 -4.630 -2.189 1.00 0.77 C ATOM 109 CG ARG B 8 3.198 -3.142 -1.815 1.00 0.73 C ATOM 110 CD ARG B 8 2.558 -2.929 -0.432 1.00 0.73 C ATOM 111 NE ARG B 8 2.914 -4.125 0.390 1.00 0.85 N ATOM 112 CZ ARG B 8 2.254 -4.402 1.485 1.00 1.05 C ATOM 113 NH1 ARG B 8 1.271 -3.642 1.888 1.00 1.43 N ATOM 114 NH2 ARG B 8 2.580 -5.448 2.183 1.00 1.16 N ATOM 0 H ARG B 8 3.059 -6.777 -1.168 1.00 0.68 H new ATOM 0 HA ARG B 8 1.183 -4.627 -1.424 1.00 0.67 H new ATOM 0 HB2 ARG B 8 3.941 -5.156 -1.556 1.00 0.77 H new ATOM 0 HB3 ARG B 8 3.566 -4.745 -3.218 1.00 0.77 H new ATOM 0 HG2 ARG B 8 4.213 -2.745 -1.814 1.00 0.73 H new ATOM 0 HG3 ARG B 8 2.639 -2.585 -2.567 1.00 0.73 H new ATOM 0 HD2 ARG B 8 2.931 -2.015 0.031 1.00 0.73 H new ATOM 0 HD3 ARG B 8 1.476 -2.825 -0.517 1.00 0.73 H new ATOM 0 HE ARG B 8 3.679 -4.731 0.094 1.00 0.85 H new ATOM 0 HH11 ARG B 8 1.008 -2.819 1.347 1.00 1.43 H new ATOM 0 HH12 ARG B 8 0.766 -3.872 2.744 1.00 1.43 H new ATOM 0 HH21 ARG B 8 3.346 -6.047 1.876 1.00 1.16 H new ATOM 0 HH22 ARG B 8 2.070 -5.670 3.038 1.00 1.16 H new ATOM 128 N GLU B 9 1.603 -6.395 -4.135 1.00 0.38 N ATOM 129 CA GLU B 9 0.937 -6.643 -5.438 1.00 0.34 C ATOM 130 C GLU B 9 -0.507 -7.015 -5.141 1.00 0.31 C ATOM 131 O GLU B 9 -1.420 -6.677 -5.868 1.00 0.34 O ATOM 132 CB GLU B 9 1.698 -7.802 -6.087 1.00 0.40 C ATOM 133 CG GLU B 9 3.170 -7.415 -6.264 1.00 0.59 C ATOM 134 CD GLU B 9 3.638 -7.796 -7.671 1.00 1.24 C ATOM 135 OE1 GLU B 9 3.111 -7.238 -8.619 1.00 1.73 O ATOM 136 OE2 GLU B 9 4.514 -8.639 -7.774 1.00 1.88 O ATOM 0 H GLU B 9 2.384 -7.012 -3.913 1.00 0.38 H new ATOM 0 HA GLU B 9 0.941 -5.783 -6.107 1.00 0.34 H new ATOM 0 HB2 GLU B 9 1.618 -8.695 -5.467 1.00 0.40 H new ATOM 0 HB3 GLU B 9 1.256 -8.044 -7.054 1.00 0.40 H new ATOM 0 HG2 GLU B 9 3.296 -6.344 -6.106 1.00 0.59 H new ATOM 0 HG3 GLU B 9 3.782 -7.921 -5.517 1.00 0.59 H new ATOM 143 N ARG B 10 -0.714 -7.662 -4.026 1.00 0.31 N ATOM 144 CA ARG B 10 -2.092 -8.007 -3.612 1.00 0.38 C ATOM 145 C ARG B 10 -2.761 -6.741 -3.088 1.00 0.35 C ATOM 146 O ARG B 10 -3.968 -6.664 -2.975 1.00 0.40 O ATOM 147 CB ARG B 10 -1.936 -9.044 -2.497 1.00 0.46 C ATOM 148 CG ARG B 10 -2.387 -10.417 -3.000 1.00 0.73 C ATOM 149 CD ARG B 10 -1.393 -11.484 -2.531 1.00 0.67 C ATOM 150 NE ARG B 10 -1.884 -12.761 -3.127 1.00 1.55 N ATOM 151 CZ ARG B 10 -1.125 -13.831 -3.129 1.00 2.12 C ATOM 152 NH1 ARG B 10 0.076 -13.799 -2.608 1.00 2.20 N ATOM 153 NH2 ARG B 10 -1.571 -14.939 -3.655 1.00 3.14 N ATOM 0 H ARG B 10 0.019 -7.965 -3.385 1.00 0.31 H new ATOM 0 HA ARG B 10 -2.702 -8.403 -4.424 1.00 0.38 H new ATOM 0 HB2 ARG B 10 -0.896 -9.089 -2.172 1.00 0.46 H new ATOM 0 HB3 ARG B 10 -2.528 -8.751 -1.630 1.00 0.46 H new ATOM 0 HG2 ARG B 10 -3.385 -10.644 -2.625 1.00 0.73 H new ATOM 0 HG3 ARG B 10 -2.449 -10.415 -4.088 1.00 0.73 H new ATOM 0 HD2 ARG B 10 -0.382 -11.255 -2.867 1.00 0.67 H new ATOM 0 HD3 ARG B 10 -1.362 -11.543 -1.443 1.00 0.67 H new ATOM 0 HE ARG B 10 -2.817 -12.802 -3.536 1.00 1.55 H new ATOM 0 HH11 ARG B 10 0.430 -12.936 -2.195 1.00 2.20 H new ATOM 0 HH12 ARG B 10 0.657 -14.637 -2.615 1.00 2.20 H new ATOM 0 HH21 ARG B 10 -2.506 -14.970 -4.062 1.00 3.14 H new ATOM 0 HH22 ARG B 10 -0.985 -15.774 -3.659 1.00 3.14 H new ATOM 167 N ARG B 11 -1.977 -5.733 -2.784 1.00 0.29 N ATOM 168 CA ARG B 11 -2.566 -4.467 -2.292 1.00 0.29 C ATOM 169 C ARG B 11 -2.782 -3.507 -3.456 1.00 0.24 C ATOM 170 O ARG B 11 -3.205 -2.389 -3.261 1.00 0.25 O ATOM 171 CB ARG B 11 -1.549 -3.884 -1.315 1.00 0.32 C ATOM 172 CG ARG B 11 -1.395 -4.798 -0.089 1.00 0.41 C ATOM 173 CD ARG B 11 -2.754 -4.996 0.590 1.00 0.55 C ATOM 174 NE ARG B 11 -2.902 -6.477 0.711 1.00 1.59 N ATOM 175 CZ ARG B 11 -4.028 -7.006 1.126 1.00 2.18 C ATOM 176 NH1 ARG B 11 -5.045 -6.248 1.445 1.00 3.24 N ATOM 177 NH2 ARG B 11 -4.132 -8.304 1.224 1.00 1.76 N ATOM 0 H ARG B 11 -0.960 -5.741 -2.858 1.00 0.29 H new ATOM 0 HA ARG B 11 -3.532 -4.631 -1.815 1.00 0.29 H new ATOM 0 HB2 ARG B 11 -0.586 -3.766 -1.811 1.00 0.32 H new ATOM 0 HB3 ARG B 11 -1.868 -2.891 -0.998 1.00 0.32 H new ATOM 0 HG2 ARG B 11 -0.987 -5.762 -0.393 1.00 0.41 H new ATOM 0 HG3 ARG B 11 -0.688 -4.360 0.615 1.00 0.41 H new ATOM 0 HD2 ARG B 11 -2.783 -4.514 1.567 1.00 0.55 H new ATOM 0 HD3 ARG B 11 -3.560 -4.564 -0.003 1.00 0.55 H new ATOM 0 HE ARG B 11 -2.119 -7.084 0.468 1.00 1.59 H new ATOM 0 HH11 ARG B 11 -4.968 -5.234 1.372 1.00 3.24 H new ATOM 0 HH12 ARG B 11 -5.916 -6.671 1.766 1.00 3.24 H new ATOM 0 HH21 ARG B 11 -3.341 -8.899 0.979 1.00 1.76 H new ATOM 0 HH22 ARG B 11 -5.005 -8.723 1.546 1.00 1.76 H new ATOM 191 N ALA B 12 -2.517 -3.927 -4.670 1.00 0.24 N ATOM 192 CA ALA B 12 -2.749 -3.008 -5.825 1.00 0.28 C ATOM 193 C ALA B 12 -4.196 -2.523 -5.762 1.00 0.31 C ATOM 194 O ALA B 12 -4.522 -1.436 -6.196 1.00 0.33 O ATOM 195 CB ALA B 12 -2.506 -3.851 -7.077 1.00 0.34 C ATOM 0 H ALA B 12 -2.156 -4.851 -4.907 1.00 0.24 H new ATOM 0 HA ALA B 12 -2.097 -2.134 -5.820 1.00 0.28 H new ATOM 0 HB1 ALA B 12 -2.660 -3.237 -7.964 1.00 0.34 H new ATOM 0 HB2 ALA B 12 -1.483 -4.228 -7.069 1.00 0.34 H new ATOM 0 HB3 ALA B 12 -3.202 -4.690 -7.091 1.00 0.34 H new ATOM 201 N GLU B 13 -5.058 -3.317 -5.181 1.00 0.34 N ATOM 202 CA GLU B 13 -6.474 -2.899 -5.037 1.00 0.41 C ATOM 203 C GLU B 13 -6.551 -1.865 -3.918 1.00 0.38 C ATOM 204 O GLU B 13 -7.335 -0.937 -3.969 1.00 0.42 O ATOM 205 CB GLU B 13 -7.242 -4.169 -4.668 1.00 0.48 C ATOM 206 CG GLU B 13 -7.165 -5.171 -5.824 1.00 0.52 C ATOM 207 CD GLU B 13 -8.578 -5.597 -6.229 1.00 0.77 C ATOM 208 OE1 GLU B 13 -9.361 -5.900 -5.345 1.00 1.15 O ATOM 209 OE2 GLU B 13 -8.853 -5.614 -7.418 1.00 1.18 O ATOM 0 H GLU B 13 -4.837 -4.237 -4.801 1.00 0.34 H new ATOM 0 HA GLU B 13 -6.888 -2.452 -5.941 1.00 0.41 H new ATOM 0 HB2 GLU B 13 -6.823 -4.609 -3.763 1.00 0.48 H new ATOM 0 HB3 GLU B 13 -8.283 -3.927 -4.452 1.00 0.48 H new ATOM 0 HG2 GLU B 13 -6.652 -4.722 -6.674 1.00 0.52 H new ATOM 0 HG3 GLU B 13 -6.583 -6.043 -5.525 1.00 0.52 H new ATOM 216 N LYS B 14 -5.708 -1.998 -2.924 1.00 0.33 N ATOM 217 CA LYS B 14 -5.697 -0.998 -1.824 1.00 0.33 C ATOM 218 C LYS B 14 -4.939 0.226 -2.328 1.00 0.28 C ATOM 219 O LYS B 14 -5.274 1.359 -2.042 1.00 0.30 O ATOM 220 CB LYS B 14 -4.946 -1.679 -0.673 1.00 0.31 C ATOM 221 CG LYS B 14 -5.657 -2.978 -0.284 1.00 0.38 C ATOM 222 CD LYS B 14 -7.071 -2.668 0.218 1.00 1.23 C ATOM 223 CE LYS B 14 -8.098 -3.341 -0.697 1.00 1.37 C ATOM 224 NZ LYS B 14 -9.404 -3.167 -0.004 1.00 1.83 N ATOM 0 H LYS B 14 -5.031 -2.755 -2.831 1.00 0.33 H new ATOM 0 HA LYS B 14 -6.688 -0.680 -1.500 1.00 0.33 H new ATOM 0 HB2 LYS B 14 -3.920 -1.891 -0.972 1.00 0.31 H new ATOM 0 HB3 LYS B 14 -4.896 -1.010 0.186 1.00 0.31 H new ATOM 0 HG2 LYS B 14 -5.705 -3.648 -1.143 1.00 0.38 H new ATOM 0 HG3 LYS B 14 -5.091 -3.494 0.492 1.00 0.38 H new ATOM 0 HD2 LYS B 14 -7.191 -3.024 1.241 1.00 1.23 H new ATOM 0 HD3 LYS B 14 -7.234 -1.590 0.235 1.00 1.23 H new ATOM 0 HE2 LYS B 14 -8.110 -2.878 -1.684 1.00 1.37 H new ATOM 0 HE3 LYS B 14 -7.866 -4.396 -0.842 1.00 1.37 H new ATOM 0 HZ1 LYS B 14 -10.159 -3.603 -0.571 1.00 1.83 H new ATOM 0 HZ2 LYS B 14 -9.365 -3.623 0.930 1.00 1.83 H new ATOM 0 HZ3 LYS B 14 -9.602 -2.153 0.114 1.00 1.83 H new ATOM 238 N GLN B 15 -3.924 -0.023 -3.102 1.00 0.25 N ATOM 239 CA GLN B 15 -3.104 1.063 -3.690 1.00 0.24 C ATOM 240 C GLN B 15 -3.911 1.803 -4.749 1.00 0.28 C ATOM 241 O GLN B 15 -3.988 3.010 -4.751 1.00 0.28 O ATOM 242 CB GLN B 15 -1.927 0.322 -4.335 1.00 0.24 C ATOM 243 CG GLN B 15 -0.662 0.559 -3.519 1.00 0.25 C ATOM 244 CD GLN B 15 0.257 -0.654 -3.654 1.00 0.30 C ATOM 245 OE1 GLN B 15 -0.094 -1.779 -3.096 1.00 0.35 O flip ATOM 246 NE2 GLN B 15 1.300 -0.578 -4.273 1.00 0.33 N flip ATOM 0 H GLN B 15 -3.622 -0.963 -3.358 1.00 0.25 H new ATOM 0 HA GLN B 15 -2.784 1.805 -2.959 1.00 0.24 H new ATOM 0 HB2 GLN B 15 -2.142 -0.745 -4.389 1.00 0.24 H new ATOM 0 HB3 GLN B 15 -1.782 0.670 -5.358 1.00 0.24 H new ATOM 0 HG2 GLN B 15 -0.152 1.457 -3.868 1.00 0.25 H new ATOM 0 HG3 GLN B 15 -0.916 0.723 -2.472 1.00 0.25 H new ATOM 0 HE21 GLN B 15 1.572 0.304 -4.708 1.00 0.33 H new ATOM 0 HE22 GLN B 15 1.904 -1.396 -4.357 1.00 0.33 H new ATOM 255 N ALA B 16 -4.512 1.085 -5.650 1.00 0.35 N ATOM 256 CA ALA B 16 -5.319 1.753 -6.714 1.00 0.41 C ATOM 257 C ALA B 16 -6.509 2.473 -6.090 1.00 0.40 C ATOM 258 O ALA B 16 -6.953 3.490 -6.586 1.00 0.43 O ATOM 259 CB ALA B 16 -5.785 0.627 -7.638 1.00 0.48 C ATOM 0 H ALA B 16 -4.483 0.067 -5.700 1.00 0.35 H new ATOM 0 HA ALA B 16 -4.745 2.502 -7.259 1.00 0.41 H new ATOM 0 HB1 ALA B 16 -6.386 1.045 -8.446 1.00 0.48 H new ATOM 0 HB2 ALA B 16 -4.917 0.117 -8.057 1.00 0.48 H new ATOM 0 HB3 ALA B 16 -6.385 -0.085 -7.071 1.00 0.48 H new ATOM 265 N GLN B 17 -7.018 1.978 -4.993 1.00 0.40 N ATOM 266 CA GLN B 17 -8.161 2.675 -4.342 1.00 0.42 C ATOM 267 C GLN B 17 -7.614 3.900 -3.626 1.00 0.37 C ATOM 268 O GLN B 17 -8.214 4.957 -3.613 1.00 0.40 O ATOM 269 CB GLN B 17 -8.739 1.671 -3.347 1.00 0.45 C ATOM 270 CG GLN B 17 -9.875 0.887 -4.009 1.00 0.53 C ATOM 271 CD GLN B 17 -11.221 1.489 -3.595 1.00 0.66 C ATOM 272 OE1 GLN B 17 -12.168 0.772 -3.341 1.00 1.06 O ATOM 273 NE2 GLN B 17 -11.344 2.787 -3.516 1.00 1.33 N ATOM 0 H GLN B 17 -6.695 1.131 -4.525 1.00 0.40 H new ATOM 0 HA GLN B 17 -8.928 3.003 -5.044 1.00 0.42 H new ATOM 0 HB2 GLN B 17 -7.960 0.987 -3.011 1.00 0.45 H new ATOM 0 HB3 GLN B 17 -9.109 2.191 -2.464 1.00 0.45 H new ATOM 0 HG2 GLN B 17 -9.769 0.918 -5.093 1.00 0.53 H new ATOM 0 HG3 GLN B 17 -9.827 -0.161 -3.714 1.00 0.53 H new ATOM 0 HE21 GLN B 17 -10.548 3.389 -3.729 1.00 1.33 H new ATOM 0 HE22 GLN B 17 -12.236 3.199 -3.241 1.00 1.33 H new ATOM 282 N TRP B 18 -6.454 3.758 -3.060 1.00 0.32 N ATOM 283 CA TRP B 18 -5.812 4.900 -2.367 1.00 0.30 C ATOM 284 C TRP B 18 -5.264 5.868 -3.410 1.00 0.31 C ATOM 285 O TRP B 18 -5.462 7.065 -3.344 1.00 0.35 O ATOM 286 CB TRP B 18 -4.650 4.285 -1.592 1.00 0.25 C ATOM 287 CG TRP B 18 -3.820 5.384 -1.017 1.00 0.24 C ATOM 288 CD1 TRP B 18 -3.909 5.886 0.232 1.00 0.30 C ATOM 289 CD2 TRP B 18 -2.775 6.126 -1.676 1.00 0.24 C ATOM 290 NE1 TRP B 18 -2.981 6.909 0.364 1.00 0.31 N ATOM 291 CE2 TRP B 18 -2.254 7.083 -0.787 1.00 0.29 C ATOM 292 CE3 TRP B 18 -2.238 6.052 -2.954 1.00 0.28 C ATOM 293 CZ2 TRP B 18 -1.226 7.941 -1.165 1.00 0.34 C ATOM 294 CZ3 TRP B 18 -1.213 6.899 -3.339 1.00 0.36 C ATOM 295 CH2 TRP B 18 -0.705 7.842 -2.455 1.00 0.38 C ATOM 0 H TRP B 18 -5.918 2.890 -3.048 1.00 0.32 H new ATOM 0 HA TRP B 18 -6.503 5.441 -1.720 1.00 0.30 H new ATOM 0 HB2 TRP B 18 -5.026 3.640 -0.797 1.00 0.25 H new ATOM 0 HB3 TRP B 18 -4.046 3.661 -2.250 1.00 0.25 H new ATOM 0 HD1 TRP B 18 -4.589 5.548 1.000 1.00 0.30 H new ATOM 0 HE1 TRP B 18 -2.855 7.463 1.211 1.00 0.31 H new ATOM 0 HE3 TRP B 18 -2.624 5.326 -3.655 1.00 0.28 H new ATOM 0 HZ2 TRP B 18 -0.838 8.672 -0.471 1.00 0.34 H new ATOM 0 HZ3 TRP B 18 -0.805 6.826 -4.336 1.00 0.36 H new ATOM 0 HH2 TRP B 18 0.094 8.499 -2.767 1.00 0.38 H new ATOM 306 N LYS B 19 -4.571 5.335 -4.370 1.00 0.30 N ATOM 307 CA LYS B 19 -3.980 6.178 -5.440 1.00 0.37 C ATOM 308 C LYS B 19 -5.100 6.912 -6.143 1.00 0.46 C ATOM 309 O LYS B 19 -4.956 8.046 -6.558 1.00 0.70 O ATOM 310 CB LYS B 19 -3.290 5.204 -6.398 1.00 0.40 C ATOM 311 CG LYS B 19 -1.951 4.743 -5.817 1.00 0.49 C ATOM 312 CD LYS B 19 -1.111 4.094 -6.920 1.00 0.96 C ATOM 313 CE LYS B 19 -1.805 2.822 -7.412 1.00 1.30 C ATOM 314 NZ LYS B 19 -0.790 2.137 -8.260 1.00 1.92 N ATOM 0 H LYS B 19 -4.386 4.336 -4.461 1.00 0.30 H new ATOM 0 HA LYS B 19 -3.274 6.916 -5.060 1.00 0.37 H new ATOM 0 HB2 LYS B 19 -3.933 4.342 -6.576 1.00 0.40 H new ATOM 0 HB3 LYS B 19 -3.129 5.685 -7.363 1.00 0.40 H new ATOM 0 HG2 LYS B 19 -1.416 5.592 -5.390 1.00 0.49 H new ATOM 0 HG3 LYS B 19 -2.119 4.032 -5.008 1.00 0.49 H new ATOM 0 HD2 LYS B 19 -0.978 4.791 -7.747 1.00 0.96 H new ATOM 0 HD3 LYS B 19 -0.117 3.855 -6.541 1.00 0.96 H new ATOM 0 HE2 LYS B 19 -2.113 2.192 -6.578 1.00 1.30 H new ATOM 0 HE3 LYS B 19 -2.703 3.057 -7.983 1.00 1.30 H new ATOM 0 HZ1 LYS B 19 -1.191 1.254 -8.636 1.00 1.92 H new ATOM 0 HZ2 LYS B 19 -0.521 2.758 -9.049 1.00 1.92 H new ATOM 0 HZ3 LYS B 19 0.051 1.920 -7.688 1.00 1.92 H new ATOM 328 N ALA B 20 -6.227 6.273 -6.268 1.00 0.44 N ATOM 329 CA ALA B 20 -7.367 6.940 -6.932 1.00 0.52 C ATOM 330 C ALA B 20 -7.761 8.189 -6.143 1.00 0.56 C ATOM 331 O ALA B 20 -8.260 9.152 -6.691 1.00 0.74 O ATOM 332 CB ALA B 20 -8.502 5.925 -6.918 1.00 0.55 C ATOM 0 H ALA B 20 -6.403 5.323 -5.940 1.00 0.44 H new ATOM 0 HA ALA B 20 -7.125 7.254 -7.948 1.00 0.52 H new ATOM 0 HB1 ALA B 20 -9.381 6.356 -7.397 1.00 0.55 H new ATOM 0 HB2 ALA B 20 -8.196 5.030 -7.459 1.00 0.55 H new ATOM 0 HB3 ALA B 20 -8.742 5.662 -5.888 1.00 0.55 H new ATOM 338 N ALA B 21 -7.534 8.177 -4.854 1.00 0.54 N ATOM 339 CA ALA B 21 -7.890 9.362 -4.023 1.00 0.66 C ATOM 340 C ALA B 21 -6.645 9.928 -3.349 1.00 0.73 C ATOM 341 O ALA B 21 -6.713 10.564 -2.315 1.00 0.99 O ATOM 342 CB ALA B 21 -8.888 8.849 -2.988 1.00 0.71 C ATOM 0 H ALA B 21 -7.118 7.398 -4.344 1.00 0.54 H new ATOM 0 HA ALA B 21 -8.316 10.168 -4.620 1.00 0.66 H new ATOM 0 HB1 ALA B 21 -9.194 9.670 -2.340 1.00 0.71 H new ATOM 0 HB2 ALA B 21 -9.762 8.442 -3.496 1.00 0.71 H new ATOM 0 HB3 ALA B 21 -8.421 8.068 -2.388 1.00 0.71 H new ATOM 348 N ASN B 22 -5.519 9.719 -3.954 1.00 0.73 N ATOM 349 CA ASN B 22 -4.241 10.255 -3.395 1.00 0.88 C ATOM 350 C ASN B 22 -3.205 10.436 -4.510 1.00 1.08 C ATOM 351 O ASN B 22 -2.084 9.983 -4.392 1.00 0.00 O ATOM 352 CB ASN B 22 -3.748 9.224 -2.385 1.00 0.93 C ATOM 353 CG ASN B 22 -4.720 9.150 -1.211 1.00 0.94 C ATOM 354 OD1 ASN B 22 -5.298 8.019 -0.947 1.00 1.13 O flip ATOM 355 ND2 ASN B 22 -4.953 10.129 -0.531 1.00 0.94 N flip ATOM 0 H ASN B 22 -5.420 9.194 -4.823 1.00 0.73 H new ATOM 0 HA ASN B 22 -4.394 11.228 -2.929 1.00 0.88 H new ATOM 0 HB2 ASN B 22 -3.662 8.247 -2.861 1.00 0.93 H new ATOM 0 HB3 ASN B 22 -2.754 9.495 -2.030 1.00 0.93 H new ATOM 0 HD21 ASN B 22 -4.497 11.017 -0.742 1.00 0.94 H new ATOM 0 HD22 ASN B 22 -5.605 10.064 0.251 1.00 0.94 H new ATOM 362 N PRO B 23 -3.609 11.121 -5.545 1.00 0.00 N ATOM 363 CA PRO B 23 -2.700 11.397 -6.673 1.00 0.00 C ATOM 364 C PRO B 23 -1.661 12.397 -6.188 1.00 0.00 C ATOM 365 O PRO B 23 -0.531 12.411 -6.628 1.00 0.00 O ATOM 366 CB PRO B 23 -3.611 11.993 -7.744 1.00 0.00 C ATOM 367 CG PRO B 23 -4.769 12.552 -6.985 1.00 0.00 C ATOM 368 CD PRO B 23 -4.925 11.706 -5.748 1.00 0.00 C ATOM 0 HA PRO B 23 -2.165 10.529 -7.059 1.00 0.00 H new ATOM 0 HB2 PRO B 23 -3.099 12.769 -8.313 1.00 0.00 H new ATOM 0 HB3 PRO B 23 -3.933 11.234 -8.457 1.00 0.00 H new ATOM 0 HG2 PRO B 23 -4.592 13.595 -6.721 1.00 0.00 H new ATOM 0 HG3 PRO B 23 -5.676 12.526 -7.589 1.00 0.00 H new ATOM 0 HD2 PRO B 23 -5.230 12.307 -4.891 1.00 0.00 H new ATOM 0 HD3 PRO B 23 -5.685 10.937 -5.885 1.00 0.00 H new